methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid

C45H61N5O12S — CID 90668752

About methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid

methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid (PubChem CID 90668752) has the molecular formula C45H61N5O12S and a molecular weight of 896.07 g/mol. Its IUPAC name is methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid.

Molecular Properties

• Compound Name: methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid
• PubChem CID: 90668752
• Molecular Formula: C45H61N5O12S
• Molecular Weight: 896.07 g/mol
• Exact Mass: 895.40
• IUPAC Name: methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCO)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O
• InChI: InChI=1S/C45H59N5O8.H2O4S/c1-6-41(55)23-27-24-44(40(54)58-5,35-29(13-18-49(25-27)26-41)28-11-8-9-12-32(28)47-35)31-21-30-33(22-34(31)57-4)48(3)37-43(30)15-19-50-17-10-14-42(7-2,36(43)50)38(52)45(37,56)39(53)46-16-20-51;1-5(2,3)4/h8-12,14,21-22,27,36-38,47,51-52,55-56H,6-7,13,15-20,23-26H2,1-5H3,(H,46,53);(H2,1,2,3,4)/t27-,36+,37-,38-,41+,42-,43-,44+,45+;/m1./s1
• InChIKey: UKYLHZRUKZEFQV-LYZMWBCSSA-N
• XLogP: 1.70
• TPSA: 245.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.07
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid?

The IUPAC name of methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid (CID 90668752) is methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid.

What is the SMILES notation for methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid?

The canonical SMILES for methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCO)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.O=S(=O)(O)O.

What is the InChIKey of methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid?

The InChIKey is UKYLHZRUKZEFQV-LYZMWBCSSA-N. The full InChI is InChI=1S/C45H59N5O8.H2O4S/c1-6-41(55)23-27-24-44(40(54)58-5,35-29(13-18-49(25-27)26-41)28-11-8-9-12-32(28)47-35)31-21-30-33(22-34(31)57-4)48(3)37-43(30)15-19-50-17-10-14-42(7-2,36(43)50)38(52)45(37,56)39(53)46-16-20-51;1-5(2,3)4/h8-12,14,21-22,27,36-38,47,51-52,55-56H,6-7,13,15-20,23-26H2,1-5H3,(H,46,53);(H2,1,2,3,4)/t27-,36+,37-,38-,41+,42-,43-,44+,45+;/m1./s1.

What are the key properties of methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid?

methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid has a molecular weight of 896.07 g/mol, XLogP of 1.70, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15S,17S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-10-(2-hydroxyethylcarbamoyl)-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;sulfuric acid is sourced from PubChem (CID 90668752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).